HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 4.772 | 5.942 | 9.263 | 81.29 | 78.09 | 78.97 | - | - | Download CIF |
| MACE | P-1 (2) | 5.621 | 5.903 | 8.443 | 89.60 | 76.84 | 82.09 | -163.534 eV | 5.73% | Download CIF |
| MACE-OFF Best | P-1 (2) | 4.805 | 5.994 | 9.317 | 81.41 | 77.50 | 78.66 | -31614.532 kJ/mol | 0.45% | Download CIF |
| UMA | P-1 (2) | 4.869 | 6.062 | 9.448 | 81.29 | 78.01 | 79.08 | -163.045 eV | 1.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.573 | 5.905 | 8.501 | 89.17 | 77.28 | 82.25 | -163.527 eV | 5.38% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.719 | 5.969 | 9.432 | 82.17 | 78.77 | 80.37 | -31614.510 kJ/mol | 0.84% | Download CIF |
| GAFF+UMA | P1 (1) | 4.825 | 6.054 | 9.500 | 81.55 | 78.33 | 80.15 | -163.043 eV | 1.08% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.